4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase ID: 784783
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)Cn1cncc1
• InChI: InChI=1S/C16H22N8/c1-22-15(10-24-7-4-17-12-24)20-21-16(22)13-2-5-23(6-3-13)9-14-8-18-11-19-14/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: AVXTWTCRRFKMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9553754
• LogD (pH = 7.4): -1.0472102
• Log P: -0.68198866
• Molar Refractivity: 93.129 cm^3
• Polarizability: 34.385235 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -1.03
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 5